trifluoro(isocyano)methane

• ChemBase ID: 129995
• Molecular Formular: C2F3N
• Molecular Mass: 95.0233096
• Monoisotopic Mass: 94.99828367
• SMILES: [C-]#[N+]C(F)(F)F
• Canonical SMILES: FC([N+]#[C-])(F)F
• InChI: InChI=1S/C2F3N/c1-6-2(3,4)5
• InChIKey: LKHQVUSYAMWNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(isocyano)methane
• IUPAC Traditional name: trifluoromethylisocyanide
• Synonyms: trifluoro-methyl-azaniumylidyne methane; Trifluoromethylisocyanide

Database IDs

• CAS Number: 105879-13-8
• PubChem SID: 162224281
• PubChem CID: 145434
• Chemspider ID: 128288
• Wikipedia Title: Trifluoromethylisocyanide

CALCULATED PROPERTIES

• Acid pKa: 15.26208
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36962616
• LogD (pH = 7.4): -0.36962613
• Log P: -0.36962616
• Molar Refractivity: 18.1187 cm^3
• Polarizability: 4.6602507 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true